5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C19H18F5N7O3S — CID 118646609

IUPAC5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
InChIInChI=1S/C19H18F5N7O3S/c1-25-17(33)18-29-28-15(35-18)5-2-11(20)8-31-9-14(27-30-31)16(32)26-7-10-6-12(3-4-13(10)21)34-19(22,23)24/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,25,33)(H,26,32)
InChIKeyNHOOTJAFPWCLMY-UHFFFAOYSA-N
MW519.46 g/mol
LogP2.43
Rot. Bonds10

About 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646609) has the molecular formula C19H18F5N7O3S and a molecular weight of 519.46 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646609
Molecular FormulaC19H18F5N7O3S
Molecular Weight519.46 g/mol
Exact Mass519.11
IUPAC Name5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
InChIInChI=1S/C19H18F5N7O3S/c1-25-17(33)18-29-28-15(35-18)5-2-11(20)8-31-9-14(27-30-31)16(32)26-7-10-6-12(3-4-13(10)21)34-19(22,23)24/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,25,33)(H,26,32)
InChIKeyNHOOTJAFPWCLMY-UHFFFAOYSA-N
XLogP2.43
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 118646609) is 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NHOOTJAFPWCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N7O3S/c1-25-17(33)18-29-28-15(35-18)5-2-11(20)8-31-9-14(27-30-31)16(32)26-7-10-6-12(3-4-13(10)21)34-19(22,23)24/h3-4,6,9,11H,2,5,7-8H2,1H3,(H,25,33)(H,26,32).
What are the key properties of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).